682-30-4 Diethyl vinylphosphonate

Introduction

CAS No. :	682-30-4	MDL No. :	MFCD00009079
Formula :	C6H13O3P	Boiling Point :	-
Linear Structure Formula :	CH2CHPO3(CH2CH3)2	InChI Key :	DREPONDJUKIQLX-UHFFFAOYSA-N
M.W :	164.14	Pubchem ID :	69629
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.32
TPSA :	45.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	17.6 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	9.67 mg/ml ; 0.0589 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	6.53 mg/ml ; 0.0398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.9

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	3278
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine